3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 99 0 1 0 0 0 0 0999 V2000
-4.3741 1.1732 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 0.3280 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 0.4308 -0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 -3.9901 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 2.1795 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 1.3297 -1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 4.2245 -1.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4399 4.9327 1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -1.6149 0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3856 -0.7668 -0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0400 -1.0026 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7441 -1.1086 -0.3390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3950 -2.5107 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4367 0.3581 -0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8670 -2.8354 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9800 0.6366 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 -3.0919 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 -3.4513 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0508 -1.0165 0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0491 -0.1051 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 -1.8865 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5831 0.3853 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4925 -0.3999 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4604 -1.3687 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -4.2983 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -2.6698 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -2.1836 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 -2.1704 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 0.9779 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -4.6564 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 -3.6427 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9159 2.3975 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3139 1.2870 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0351 2.6155 -0.6548 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0742 1.3473 -0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0996 3.6575 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 2.1889 -1.1268 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6653 3.3002 -0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8650 3.1064 1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6987 4.0692 0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8123 3.8444 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -1.0645 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 -0.7444 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -1.6671 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -2.6921 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 0.5108 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 1.1062 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 1.3075 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 -3.3114 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -3.7428 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -3.4540 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -4.4826 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8536 -1.0297 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -0.2195 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 0.9506 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -2.0926 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 -0.1663 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 -2.0548 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -0.3471 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -1.5364 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 -4.4572 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6171 -5.0112 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -1.6868 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -2.7993 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 -3.4168 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -1.9322 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 -1.5937 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 -2.2457 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 -2.0494 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5532 -3.1208 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 1.0066 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3478 0.3508 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -5.6395 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -4.7155 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8694 2.5896 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 3.1264 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2538 0.8466 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4181 1.4334 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0696 2.9935 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 0.7690 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1388 3.8471 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 4.6063 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0931 3.3261 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 2.6102 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5034 2.8968 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 2.5523 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 4.7007 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 0.9387 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 4.3936 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 4.5475 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 3.1305 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 4.5878 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0141 4.3812 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 23 1 0 0 0 0
3 35 1 0 0 0 0
4 31 2 0 0 0 0
5 35 1 0 0 0 0
5 39 1 0 0 0 0
6 37 1 0 0 0 0
6 88 1 0 0 0 0
7 38 1 0 0 0 0
7 92 1 0 0 0 0
8 40 1 0 0 0 0
8 93 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
21 56 1 0 0 0 0
22 29 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 31 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 32 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 36 1 0 0 0 0
34 79 1 0 0 0 0
35 37 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 38 1 0 0 0 0
37 84 1 0 0 0 0
38 40 1 0 0 0 0
38 85 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 86 1 0 0 0 0
40 87 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S,19S)-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
4.2 InChl
InChI=1S/C33H52O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-18,20-30,35-37H,6-15H2,1-5H3/t16-,17-,18+,20+,21-,22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32-,33+/m0/s1
4.3 InChlKey
SNQSUOCXDNPQFU-KJPDCRPOSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(=O)C6)C)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1
4.5 lsomeric SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CCC(=O)C6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)C)OC1
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
